#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4506081
loop_
_publ_author_name
'Luo, Li'
'Wang, Peng'
'Xu, Guan-Cheng'
'Liu, Qing'
'Chen, Kai'
'Lu, Yi'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with Rigid
 3,3′,5,5′-Tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 Varied Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2634
_journal_paper_doi               10.1021/cg300220q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C13 H11 N4 O4 Zn'
_chemical_formula_sum            'C13 H11 N4 O4 Zn'
_chemical_formula_weight         352.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.647(2)
_cell_length_b                   5.2995(7)
_cell_length_c                   13.9680(18)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.31
_cell_volume                     1306.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6017
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.7017
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²+1.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1046
_reflns_number_total             1212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300220q_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2 2n '
_cod_original_sg_symbol_H-M      'Pnnm '
_cod_database_code               4506081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.23120(3) 0.57343(12) 0.5000 0.0242(3) Uani 1 2 d S
C1 C 0.0000 1.0000 0.0539(3) 0.0256(12) Uani 1 2 d S
C2 C 0.0500(2) 0.8459(8) 0.1046(3) 0.0290(9) Uani 1 1 d .
H2 H 0.0836 0.7415 0.0719 0.035 Uiso 1 1 calc R
C3 C 0.0493(2) 0.8492(8) 0.2026(3) 0.0250(8) Uani 1 1 d .
C4 C 0.0000 1.0000 0.2536(4) 0.0257(12) Uani 1 2 d S
H4 H 0.0000 1.0000 0.3202 0.031 Uiso 1 2 calc SR
C101 C 0.1265(2) 0.7410(8) 0.3445(3) 0.0288(9) Uani 1 1 d .
H7 H 0.1113 0.8787 0.3810 0.035 Uiso 1 1 calc R
C102 C 0.1819(2) 0.4017(8) 0.2976(3) 0.0317(9) Uani 1 1 d .
H6 H 0.2125 0.2587 0.2972 0.038 Uiso 1 1 calc R
C103 C 0.1381(2) 0.4783(8) 0.2239(3) 0.0288(9) Uani 1 1 d .
H5 H 0.1332 0.4011 0.1644 0.035 Uiso 1 1 calc R
C5 C 0.2594(3) 0.0648(10) 0.5000 0.0246(12) Uani 1 2 d S
N11 N 0.10201(18) 0.6945(6) 0.2548(2) 0.0251(8) Uani 1 1 d .
N12 N 0.17458(18) 0.5673(6) 0.3739(2) 0.0268(7) Uani 1 1 d .
O1 O 0.2947(2) 0.2750(8) 0.5000 0.0323(9) Uani 1 2 d S
O2 O 0.3004(2) -0.1385(7) 0.5000 0.0307(9) Uani 1 2 d S
O3 O 0.1884(2) 0.0528(7) 0.5000 0.0310(9) Uani 1 2 d S
O4 O 0.0352(3) 0.2411(12) 0.5000 0.0711(16) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 105.99(16) . 1_565
O1 Zn1 N12 105.80(10) . .
O2 Zn1 N12 108.71(11) 1_565 .
O1 Zn1 N12 105.80(10) . 6_556
O2 Zn1 N12 108.71(11) 1_565 6_556
N12 Zn1 N12 120.85(18) . 6_556
C2 C1 C2 119.1(5) . 2_575
C2 C1 C1 120.5(2) . 5_575
C2 C1 C1 120.5(2) 2_575 5_575
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 121.9(4) . .
C2 C3 N11 119.6(3) . .
C4 C3 N11 118.5(4) . .
C3 C4 C3 117.9(5) 2_575 .
C3 C4 H4 121.1 2_575 .
C3 C4 H4 121.1 . .
N12 C101 N11 111.6(3) . .
N12 C101 H7 124.2 . .
N11 C101 H7 124.2 . .
C103 C102 N12 110.0(3) . .
C103 C102 H6 125.0 . .
N12 C102 H6 125.0 . .
C102 C103 N11 106.0(3) . .
C102 C103 H5 127.0 . .
N11 C103 H5 127.0 . .
O3 C5 O1 122.2(5) . .
O3 C5 O2 121.0(5) . .
O1 C5 O2 116.8(5) . .
C101 N11 C103 107.2(3) . .
C101 N11 C3 125.1(3) . .
C103 N11 C3 127.8(3) . .
C101 N12 C102 105.2(3) . .
C101 N12 Zn1 125.3(3) . .
C102 N12 Zn1 129.2(3) . .
C5 O1 Zn1 115.4(3) . .
C5 O2 Zn1 107.4(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.939(4) .
Zn1 O2 1.955(4) 1_565
Zn1 N12 2.025(3) .
Zn1 N12 2.025(3) 6_556
C1 C2 1.395(5) .
C1 C2 1.395(5) 2_575
C1 C1 1.507(10) 5_575
C2 C3 1.370(5) .
C2 H2 0.9300 .
C3 C4 1.379(5) .
C3 N11 1.438(5) .
C4 C3 1.379(5) 2_575
C4 H4 0.9300 .
C101 N12 1.318(5) .
C101 N11 1.347(5) .
C101 H7 0.9300 .
C102 C103 1.350(6) .
C102 N12 1.387(5) .
C102 H6 0.9300 .
C103 N11 1.380(5) .
C103 H5 0.9300 .
C5 O3 1.254(7) .
C5 O1 1.277(7) .
C5 O2 1.299(7) .
O2 Zn1 1.955(4) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 -0.2(3) 2_575 .
C1 C1 C2 C3 179.8(3) 5_575 .
C1 C2 C3 C4 0.5(6) . .
C1 C2 C3 N11 -178.6(3) . .
C2 C3 C4 C3 -0.2(3) . 2_575
N11 C3 C4 C3 178.8(4) . 2_575
N12 C102 C103 N11 -0.6(5) . .
N12 C101 N11 C103 -1.2(5) . .
N12 C101 N11 C3 -180.0(3) . .
C102 C103 N11 C101 1.1(5) . .
C102 C103 N11 C3 179.8(4) . .
C2 C3 N11 C101 155.0(4) . .
C4 C3 N11 C101 -24.1(5) . .
C2 C3 N11 C103 -23.5(6) . .
C4 C3 N11 C103 157.4(3) . .
N11 C101 N12 C102 0.8(5) . .
N11 C101 N12 Zn1 175.5(2) . .
C103 C102 N12 C101 -0.1(5) . .
C103 C102 N12 Zn1 -174.5(3) . .
O1 Zn1 N12 C101 -178.3(3) . .
O2 Zn1 N12 C101 -64.9(4) 1_565 .
N12 Zn1 N12 C101 61.8(4) 6_556 .
O1 Zn1 N12 C102 -4.9(4) . .
O2 Zn1 N12 C102 108.5(4) 1_565 .
N12 Zn1 N12 C102 -124.8(3) 6_556 .
O3 C5 O1 Zn1 0.0 . .
O2 C5 O1 Zn1 180.0 . .
O2 Zn1 O1 C5 180.0 1_565 .
N12 Zn1 O1 C5 -64.67(10) . .
N12 Zn1 O1 C5 64.67(10) 6_556 .
O3 C5 O2 Zn1 0.0 . 1_545
O1 C5 O2 Zn1 180.0 . 1_545
